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Information card for entry 7151819
Preview
| Coordinates | 7151819.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H18 O3 |
|---|---|
| Calculated formula | C17 H18 O3 |
| SMILES | C1(=CC(=O)C(CC1)(C(=O)OC)CC=C)c1ccccc1 |
| Title of publication | Photochemical [2 + 2] cycloaddition reactions of 6-alkenyl-3-phenylcyclohex-2-en-1-ones: using biradical conformation control to account for exceptions to the "rule of five". |
| Authors of publication | Bradley, Stephen A.; Bresnan, Brian J.; Draper, Sylvia M.; Geraghty, Niall W. A.; Jeffares, Mark; McCabe, Thomas; McMurry, T Brian H; O'Brien, John E |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 8 |
| Pages of publication | 2959 - 2968 |
| a | 6.121 ± 0.006 Å |
| b | 10.219 ± 0.003 Å |
| c | 12.1028 ± 0.0018 Å |
| α | 80.995 ± 0.017° |
| β | 83.01 ± 0.03° |
| γ | 82.18 ± 0.05° |
| Cell volume | 736.8 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1294 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.1273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180304 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/18. |
7151819.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151819.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151819.cif |
| 21280 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7151817, 7151818, 7151819 via cif-deposit CGI script. |
7151819.cif |
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Users of the data should acknowledge the original authors of the
structural data.